Molecule

ID:50821

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃O
Molecular Mass
135.1234
Exact Mass
135.0432618
Charge
0
InChI
InChI=1S/C6H5N3O/c10-6-5-2-1-3-9(5)8-4-7-6/h1-4H,(H,7,8,10)
InChIKey
VYEHSYWBLDTUHX-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cnn2c1ccc2
Isomeric Smiles
c12n(nc[nH]c1=O)ccc2
Calculated Properties
JChem
Acid pKa
9.70286
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.45199218
LogD (pH = 7.4)
-0.45385355
Log P
-0.4519419
Molar Refractivity
36.7159
Polarizability
12.749753
Polar Surface Area
46.39
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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